New insight into exchange energy of covalent chemical bonds

Citation
Kt. Tang et al., New insight into exchange energy of covalent chemical bonds, J CHIN CHEM, 48(3), 2001, pp. 365-369
Citations number
21
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
ISSN journal
00094536 → ACNP
Volume
48
Issue
3
Year of publication
2001
Pages
365 - 369
Database
ISI
SICI code
0009-4536(200106)48:3<365:NIIEEO>2.0.ZU;2-7
Abstract
The exchange energy for the H-2 molecule is calculated for a wide range of internuclear distance R extending down to R = 0.5 a(0) using the surface in tegral method. This method accounts for the physical exchange of the two el ectrons between the two nuclei. The good agreement of the present results w ith the standard Heitler-London calculation demonstrates that the exchange energy can indeed be described in terms of electrons hopping back and forth between the nuclei, an interpretation which has been frequently criticized in the past.